N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 530279
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CCNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1c(C)c(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O3/c1-11-5-6-15-14(9-11)18(12(2)13(3)21-15)19(24)20-8-7-17-22-16(10-25-4)23-26-17/h5-6,9H,7-8,10H2,1-4H3,(H,20,24)
• InChIKey: JZRMLHBBZPCUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.51945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.513601
• LogD (pH = 7.4): 2.526721
• Log P: 2.5268908
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.830067 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.53
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6